2-[(4aS,7aR)-4-(3-methylbut-2-en-1-yl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]-N-methyl-N-phenylacetamide

• ChemBase编号: 399733
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2CC(=O)N(c1ccccc1)C
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)N(c1ccccc1)C)C
• InChI: InChI=1S/C20H29N3O3S/c1-16(2)9-10-22-11-12-23(19-15-27(25,26)14-18(19)22)13-20(24)21(3)17-7-5-4-6-8-17/h4-9,18-19H,10-15H2,1-3H3/t18-,19+/m1/s1
• InChIKey: AOZJKSWYJGRYEP-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,7aR)-4-(3-methylbut-2-en-1-yl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-methyl-N-phenylacetamide
• IUPAC传统名: 2-[(4aS,7aR)-4-(3-methylbut-2-en-1-yl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]-N-methyl-N-phenylacetamide
• 别名: N-methyl-2-[(4aS*,7aR*)-4-(3-methylbut-2-en-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 17.564625
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.59724015
• LogD (pH = 7.4): 0.9478433
• Log P: 0.95477736
• 摩尔折射率: 107.5764 cm^3
• 极化性: 42.835106 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.94
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5